Journal of chemical information and modeling
Jul 14, 2025
A critical assessment of computational hit-finding experiments (CACHE) challenge was conducted to predict ligands for the SARS-CoV-2 Nsp13 helicase RNA binding site, a highly conserved COVID-19 target. Twenty-three participating teams comprised of co...
Journal of chemical information and modeling
Jul 14, 2025
Traditional drug discovery and development are time-consuming and expensive. Deep learning-based molecule generation techniques can reduce costs and improve efficiency, helping to generate high-quality molecules with desirable properties. However, ex...
Undruggable targets are those of therapeutical significance but challenging for conventional drug design approaches. Such targets often exhibit unique features, including highly dynamic structures, a lack of well-defined ligand-binding pockets, the p...
Aptamers are short, single-stranded DNA or RNA molecules known for their high specificity and affinity toward target biomolecules, making them powerful tools in drug discovery, diagnostics, and biosensing. However, conventional aptamer selection meth...
European journal of medicinal chemistry
Jul 5, 2025
Bioactivity optimization is a crucial and technical task in the early stages of drug discovery, traditionally carried out through iterative substituent optimization, a process that is often both time-consuming and expensive. To address this challenge...
Ovarian cancer remains the third most prevalent and deadliest gynecologic malignancy worldwide, with most patients eventually developing resistance to platinum-based chemotherapy. This highlights a critical unmet need for innovative multitargeted the...
Drug repositioning, pivotal in current pharmaceutical development, aims to find new uses for existing drugs, offering an efficient and cost-effective path to drug discovery. In recent years, graph neural network-based deep learning methods have achie...
INTRODUCTION: Artificial intelligence (AI) has emerged as a transformative tool in drug discovery, particularly in virtual screening (VS), a crucial initial step in identifying potential drug candidates. This article highlights the significance of AI...
Journal of molecular graphics & modelling
Jul 1, 2025
Parallel artificial membrane permeability assay (PAMPA) is widely used in the early phases of drug discovery as it is quite robust and offers high throughput. It serves as a platform for assessing the permeability and absorption of pharmaceutical com...
Journal of computer-aided molecular design
Jun 16, 2025
In drug discovery, virtual screening and repositioning rely on accurate Drug-Target Binding Affinity (DTBA) prediction to develop effective therapies. However, DTBA prediction remains challenging due to limited annotated datasets, high-dimensional bi...
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